ACCESSION: MSBNK-NaToxAq-NA000168
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 150%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: Piperine
CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉NO₃
CH$EXACT_MASS: 285.1365
CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1
CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
CH$LINK: CAS 94-62-2
CH$LINK: CHEBI 28821
CH$LINK: KEGG C03882
CH$LINK: PUBCHEM CID:638024
CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N
CH$LINK: CHEMSPIDER 553590
CH$LINK: COMPTOX DTXSID3021805

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.797 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.1441
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-014i-3900000000-8e59eeb8dae0d51ef690
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -4.37
  67.0541 C5H7+ 1 67.0542 -1.92
  69.0696 C5H9+ 1 69.0699 -3.69
  75.0228 C6H3+ 1 75.0229 -1.97
  77.0385 C6H5+ 1 77.0386 -0.9
  79.0542 C6H7+ 1 79.0542 0.02
  80.0495 C5H6N+ 1 80.0495 -0.22
  84.0805 C5H10N+ 1 84.0808 -3.35
  87.023 C7H3+ 1 87.0229 1.27
  89.0387 C7H5+ 1 89.0386 0.91
  91.0543 C7H7+ 1 91.0542 1.14
  94.0653 C6H8N+ 1 94.0651 1.84
  95.0493 C6H7O+ 1 95.0491 1.38
  101.0384 C8H5+ 1 101.0386 -1.66
  102.0468 C8H6+ 1 102.0464 3.99
  103.0544 C8H7+ 1 103.0542 1.9
  105.0336 C7H5O+ 1 105.0335 1.39
  105.0448 C6H5N2+ 1 105.0447 1.14
  114.0466 C9H6+ 1 114.0464 1.47
  115.0543 C9H7+ 1 115.0542 0.98
  122.0964 C8H12N+ 1 122.0964 0.11
  129.0448 C8H5N2+ 1 129.0447 0.56
  135.0441 C8H7O2+ 1 135.0441 0.62
  143.0492 C10H7O+ 1 143.0491 0.7
  155.0607 C10H7N2+ 1 155.0604 1.95
  171.0449 C11H7O2+ 1 171.0441 4.91
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  63.0227 17660.1 31
  67.0541 1503.9 2
  69.0696 2920 5
  75.0228 5591.6 9
  77.0385 43109 76
  79.0542 4817.6 8
  80.0495 5829.3 10
  84.0805 1287.5 2
  87.023 3344 5
  89.0387 152169.4 271
  91.0543 10880.6 19
  94.0653 1523.4 2
  95.0493 6259.5 11
  101.0384 1881 3
  102.0468 1444.2 2
  103.0544 9787.2 17
  105.0336 8012.8 14
  105.0448 37701.8 67
  114.0466 6628.1 11
  115.0543 559975.7 999
  122.0964 1855.5 3
  129.0448 2683 4
  135.0441 6773.7 12
  143.0492 3979 7
  155.0607 2175.3 3
  171.0449 1248.6 2
//